Compound Detail

CHEMBL5206717

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CCc1cc2ncc(CN3CCc4cc(/C=C/C(=O)NC)ccc4C3)cc2[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5206717
Phase	Preclinical
Structure Type	MOL
InChI Key	YYUSEXNQXFAVSQ-FNORWQNLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.5

MW (Da)

2.80

ALogP

HBA

HBD

78.1

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Poly [ADP-ribose] polymerase 1 CHEMBL3105	IC50	9.4	8.675	0.4	2
DLD-1 CHEMBL614285	IC50	7.97	6.225	10.8	2
Poly [ADP-ribose] polymerase 2 CHEMBL5366	IC50	7.38	6.655	41.5	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Poly [ADP-ribose] polymerase 1	IC50	=	0.4	nM	9.4	Inhibition of PARP-1 (unknown origin)	36343904
DLD-1	IC50	=	10.8	nM	7.97	Antiproliferative activity against human DLD-1 cells harbouring BRCA-2 mutant as...	36343904
Poly [ADP-ribose] polymerase 1	IC50	=	11.25	nM	7.95	Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping ac...	36343904
Poly [ADP-ribose] polymerase 2	IC50	=	41.53	nM	7.38	Inhibition of PARP-2 (unknown origin)	36343904
Poly [ADP-ribose] polymerase 2	IC50	=	1163.0	nM	5.93	Inhibition of PARP-2 (unknown origin) binding to DNA assessed as DNA trapping ac...	36343904
DLD-1	IC50	=	33000.0	nM	4.48	Antiproliferative activity against human DLD-1 cells harbouring wild type BRCA a...	36343904

PubMed	DOI	Target Context	# Activities
36343904	10.1016/j.bmcl.2022.129046	Poly [ADP-ribose] polymerase 1	3
36343904	10.1016/j.bmcl.2022.129046	Poly [ADP-ribose] polymerase 2	2
36343904	10.1016/j.bmcl.2022.129046	DLD-1	2

Data from ChEMBL 36 via Core Engine